MMsINC Database Search


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MMsINC code: MMs02065071

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(CCC(C)C)c1c2c(ccc1)C(=O)NCC2

InChI:

InChI=1/C14H19NO2/c1-10(2)7-9-17-13-5-3-4-12-11(13)6-8-15-14(12)16/h3-5,10H,6-9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1479 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.32468	SlogP: 2.39737	Reactive groups: 0

Topological Properties
Globularity: 0.0388451	Sterimol/B1: 2.48194	Sterimol/B2: 3.38937	Sterimol/B3: 3.62101
Sterimol/B4: 6.34263	Sterimol/L: 14.808

Surface and Volume Properties
Accessible surface: 477.82	Positive charged surface: 341.978	Negative charged surface: 135.842	Volume: 241.625
Hydrophobic surface: 364.402	Hydrophilic surface: 113.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.